Information card for entry 4020833

Structure parameters

• Formula: C23 H21 N O5 S
• Calculated formula: C24 H23 N O5 S
• SMILES: s1c(C(=O)c2ccccc2)ccc1[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc1ccc(O)cc1
• Title of publication: Stereodifferentiation in the Decay of Triplets and Biradicals Involved in Intramolecular Hydrogen Transfer from Phenols or Indoles to π,π* Aromatic Ketones
• Authors of publication: Julia Pérez-Prieto; Agustín Lahoz; Francisco Boscá; Ramón Martínez-Mañez; Miguel A. Miranda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 374 - 381
• a: 7.889 ± 0.005 Å
• b: 8.294 ± 0.005 Å
• c: 8.727 ± 0.005 Å
• α: 79.7 ± 0.05°
• β: 74.71 ± 0.04°
• γ: 87.15 ± 0.05°
• Cell volume: 541.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0835
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No